2-chloro-1-fluoro-3-methylbenzene

• ChemBase ID: 94164
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: Clc1c(cccc1F)C
• Canonical SMILES: Clc1c(C)cccc1F
• InChI: InChI=1S/C7H6ClF/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
• InChIKey: YSCFYJSLWLBAND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-fluoro-3-methylbenzene
• IUPAC Traditional name: 2-chloro-1-fluoro-3-methylbenzene
• Synonyms: 2-Chloro-1-fluoro-3-methylbenzene; 2-Chloro-3-fluorotoluene 99%

Database IDs

• CAS Number: 116850-28-3
• MDL Number: MFCD08445246
• PubChem SID: 162080819
• PubChem CID: 14227794

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.233414
• LogD (pH = 7.4): 3.233414
• Log P: 3.233414
• Molar Refractivity: 36.1204 cm^3
• Polarizability: 13.674334 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Flammable